# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/003d00aa-43a3-41e9-a588-4e79b6986a61/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for NaAlH2CO5 / Ima2 (46) / materials id 699136](https://mdr.nims.go.jp/datasets/9fae74b1-f27f-4f28-8a37-177988af3fc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Na Al H C O   1.0     5.5928937599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2671682200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7421432299999999 Na Al H C O   4   4   8   4  20Direct   0.2500000000000000  0.2499765200000000  0.2589450300000000   0.2500000000000000  0.2500234800000000  0.7589450300000000   0.7500000000000000  0.7499765199999999  0.7589450300000000   0.7500000000000000  0.7500234800000000  0.2589450300000000   0.0000000000000000  0.0000000000000000  0.5090075300000000   0.0000000000000000  0.5000000000000000  0.0090075300000000   0.5000000000000000  0.5000000000000000  0.0090075300000000   0.5000000000000000  0.0000000000000000  0.5090075300000000   0.7500000000000000  0.0312050200000000  0.8135127200000000   0.7500000000000000  0.4687949800000000  0.3135127200000000   0.7500000000000000  0.4687766900000000  0.7045125200000000   0.7500000000000000  0.0312233100000000  0.2045125200000000   0.2500000000000000  0.5312050200000000  0.3135127200000000   0.2500000000000000  0.9687949800000000  0.8135127200000000   0.2500000000000000  0.9687766900000000  0.2045125200000000   0.2500000000000000  0.5312233100000000  0.7045125200000000   0.7500000000000000  0.2479506900000000  0.0090018200000000   0.7500000000000000  0.2520493100000000  0.5090018199999999   0.2500000000000000  0.7479506899999999  0.5090018199999999   0.2500000000000000  0.7520493100000000  0.0090018200000000   0.7500000000000000  0.3758656000000000  0.5090124300000001   0.7500000000000000  0.1241344000000000  0.0090124300000000   0.9523148000000000  0.3115824900000000  0.0089968100000000   0.5476852000000000  0.1884175100000000  0.5089968100000000   0.9523148000000000  0.1884175100000000  0.5089968100000000   0.5476852000000000  0.3115824900000000  0.0089968100000000   0.2500000000000000  0.4751910700000000  0.8265975200000000   0.2500000000000000  0.0248089300000000  0.3265975200000000   0.2500000000000000  0.0248155400000000  0.6914167900000000   0.2500000000000000  0.4751844600000000  0.1914167900000000   0.2500000000000000  0.8758656000000000  0.0090124300000000   0.2500000000000000  0.6241344000000000  0.5090124300000001   0.4523148000000000  0.8115824899999999  0.5089968100000000   0.0476852000000000  0.6884175100000001  0.0089968100000000   0.4523148000000000  0.6884175100000001  0.0089968100000000   0.0476852000000000  0.8115824899999999  0.5089968100000000   0.7500000000000000  0.9751910700000000  0.3265975200000000   0.7500000000000000  0.5248089300000001  0.8265975200000000   0.7500000000000000  0.5248155400000001  0.1914167900000000   0.7500000000000000  0.9751844600000000  0.6914167900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000